Screening for Alcohol Dehydrogenase Inhibitors from Dendrobium Using the In-silico Method

Abstract

The incidence of acute kidney failure has become a concern and needs preventive action as soon as possible. Fomepizole and ethanol are the treatment options for acute kidney injury (AKI). The development approach is carried out through structural approaches to fomepizole or ethanol, anti-inflammatory activity, and chelate formation. Dendrobium is a potential plant with various activities and many secondary metabolites such as bibenzyl, alkaloids, sesquiterpenes, and phenanthrenes. This study aims to find compounds that have the potential to be ADH inhibitors from Dendrobium using the in-silico method. To identify potential natural compounds, 94 compounds from Dendrobium were taken from the KNApSAcK family database. Files from the receptor were prepared with YASARA software. Protox-II used to predict compound toxicity. Three compounds were obtained: o-succinyl benzoic acid, 3,4’-Dihydroxy-5-methoxybibenzyl, and gigantol. All of them interact stably with ADH based on energy binding values. O-succinyl benzoic acid as the strongest, followed by gigantol, and 3,4’-Dihydroxy-5-methoxybibenzyl.